GENERAL INFO

Title: 000101157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 37 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -951.046036530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4243 0.0700 1.5617 1.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9596 -139.4720 -143.0501 -4.3161 -6.9086 6.0208

JOB |

Energies

Energy Value Units
SCF Done: -951.046009760 Eh
Zero-point correction 0.534372 Eh
Thermal correction to Energy 0.562474 Eh
Thermal correction to Enthalpy 0.563418 Eh
Thermal correction to Gibbs Free Energy 0.470306 Eh
Sum of electronic and zero-point Energies -950.511638 Eh
Sum of electronic and thermal Energies -950.483536 Eh
Sum of electronic and thermal Enthalpies -950.482591 Eh
Sum of electronic and thermal Free Energies -950.575704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3426 -0.2882 -1.5570 1.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7639 -137.7073 -143.7740 4.7606 6.0870 5.7442

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